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Information card for entry 4338556
Preview
| Coordinates | 4338556.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H64 Cl2 F12 N2 O2 P2 Ru2 S8 |
|---|---|
| Calculated formula | C34 H64 Cl2 F12 N2 O2 P2 Ru2 S8 |
| SMILES | [n]1([Ru]234(Cl)[S]5CCC[S]4CCC[S]2CCC[S]3CCC5)cc[n]([Ru]234(Cl)[S]5CCC[S]4CCC[S]2CCC[S]3CCC5)cc1.[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C.[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C |
| Title of publication | Mixed Valence Creutz‒Taube Ion Analogues Incorporating Thiacrowns: Synthesis, Structure, Physical Properties, and Computational Studies |
| Authors of publication | Adams, Harry; Costa, Paulo J.; Newell, Mike; Vickers, Steven J.; Ward, Michael D.; Félix, Vítor; Thomas, Jim A. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Journal issue | 12 |
| Pages of publication | 5584 - 5584 |
| a | 8.2586 ± 0.0018 Å |
| b | 12.501 ± 0.003 Å |
| c | 12.918 ± 0.003 Å |
| α | 86.975 ± 0.004° |
| β | 85.467 ± 0.004° |
| γ | 74.051 ± 0.004° |
| Cell volume | 1277.6 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1496 |
| Weighted residual factors for all reflections included in the refinement | 0.1607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209992 (current) | 2018-08-20 | cif/4/ Udpating bibliography in entries 4302400-4302402, 4338554-4338556. Marking entries 4302400-4302402 as duplicates of entries 4338555, 4338556, 4338554. |
4338556.cif |
| 179488 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/85. |
4338556.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4338556.cif |
| 114747 | 2014-05-29 | cif/ Adding structures of 4338556 via cif-deposit CGI script. |
4338556.cif |
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Users of the data should acknowledge the original authors of the
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